N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C35H49F3N10O8S — CID 11366383

IUPACN-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NO
InChIInChI=1S/C35H49F3N10O8S/c1-19(2)15-23(32(54)46-56)42-28(51)17-40-27(50)16-41-31(53)22(43-30(52)20-10-12-21(13-11-20)34(47-48-34)35(36,37)38)7-5-6-14-39-26(49)9-4-3-8-25-29-24(18-57-25)44-33(55)45-29/h10-13,19,22-25,29,56H,3-9,14-18H2,1-2H3,(H,39,49)(H,40,50)(H,41,53)(H,42,51)(H,43,52)(H,46,54)(H2,44,45,55)/t22-,23-,24-,25-,29-/m0/s1
InChIKeyPTDBXPSWPIAMEX-GLXJOHRYSA-N
MW826.90 g/mol
LogP1.25
Rot. Bonds22

About N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 11366383) has the molecular formula C35H49F3N10O8S and a molecular weight of 826.90 g/mol. Its IUPAC name is N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID11366383
Molecular FormulaC35H49F3N10O8S
Molecular Weight826.90 g/mol
Exact Mass826.34
IUPAC NameN-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NO
InChIInChI=1S/C35H49F3N10O8S/c1-19(2)15-23(32(54)46-56)42-28(51)17-40-27(50)16-41-31(53)22(43-30(52)20-10-12-21(13-11-20)34(47-48-34)35(36,37)38)7-5-6-14-39-26(49)9-4-3-8-25-29-24(18-57-25)44-33(55)45-29/h10-13,19,22-25,29,56H,3-9,14-18H2,1-2H3,(H,39,49)(H,40,50)(H,41,53)(H,42,51)(H,43,52)(H,46,54)(H2,44,45,55)/t22-,23-,24-,25-,29-/m0/s1
InChIKeyPTDBXPSWPIAMEX-GLXJOHRYSA-N
XLogP1.25
TPSA260.68 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.90
LogP ≤ 51.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide with MolForge

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Related Compounds

(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]hexanoic acid
CID 15222459
methyl (4S)-5-[[2,3-dimethyl-5-[3-methyl-1-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentan-3-yl]oxypentyl]amino]-5-oxo-4-[[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]pentanoate
CID 145109534
(3R)-4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]butanoic acid
CID 89032656
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11686618
N-[(2S)-1-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]ethyl-methylamino]-6-amino-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 86634284
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(4-aminobutyl)-N'-hydroxybutanediamide
CID 16735399
(4S)-5-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[(2S)-4-carboxy-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 11498904
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(cyclopentylmethyl)-N'-hydroxybutanediamide
CID 16735897
N-[3-[[1-amino-1-oxo-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanoylamino]hexan-2-yl]amino]-2-(3,3-dimethylbutanoylamino)-3-oxopropyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 167549366
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11707802
(4S)-5-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 11542480
N-[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11520749

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 11366383) is N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is PTDBXPSWPIAMEX-GLXJOHRYSA-N. The full InChI is InChI=1S/C35H49F3N10O8S/c1-19(2)15-23(32(54)46-56)42-28(51)17-40-27(50)16-41-31(53)22(43-30(52)20-10-12-21(13-11-20)34(47-48-34)35(36,37)38)7-5-6-14-39-26(49)9-4-3-8-25-29-24(18-57-25)44-33(55)45-29/h10-13,19,22-25,29,56H,3-9,14-18H2,1-2H3,(H,39,49)(H,40,50)(H,41,53)(H,42,51)(H,43,52)(H,46,54)(H2,44,45,55)/t22-,23-,24-,25-,29-/m0/s1.
What are the key properties of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 826.90 g/mol, XLogP of 1.25, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[[2-[[2-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 11366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).